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PUBCHEM-ZINC01536824

 MMsINC code: MMs02813921
Type: Neutral
Formula: C21H25NO2
SMILES:   O(C(=O)c1ccc(nc1)C#C\C=C\C=1C(CCCC=1C)(C)C)CC
InChI:   InChI=1/C21H25NO2/c1-5-24-20(23)17-12-13-18(22-15-17)10-6-7-11-19-16(2)9-8-14-21(19,3)4/h7,11-13,15H,5,8-9,14H2,1-4H3/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -6.46939  SlogP: 4.69261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372768  Sterimol/B1: 2.78901  Sterimol/B2: 3.21497  Sterimol/B3: 4.70531
  Sterimol/B4: 5.90991  Sterimol/L: 20.8715 
 
 Surface and Volume Properties
  Accessible surface: 648.321  Positive charged surface: 435.846  Negative charged surface: 212.475  Volume: 346
  Hydrophobic surface: 529.594  Hydrophilic surface: 118.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.